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FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: 8J4VY

Calculation Name: 4OHA-A-MD59-10100ps

Preferred Name: Androgen Receptor

Target Type: SINGLE PROTEIN

Ligand Name: hydroxyflutamide

ligand 3-letter code: HFT

PDB ID: 4OHA

Chain ID: A

ChEMBL ID: CHEMBL1871

UniProt ID: P10275

Base Structure: MD

Registration Date: 2019-08-13

Reference:

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization Other
Restraint Other
Protonation Other
Complement SWISS Model
Water Crystal waters in PDB
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2032
LigandCharge HFT=0
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -12804408.011908
FMO2-HF: Nuclear repulsion 12565059.84664
FMO2-HF: Total energy -239348.165268
FMO2-MP2: Total energy -239986.718846


3D Structure
Snapshot
 
Ligand structure

HFT

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
"
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-95.369-59.60261.380-30.882-66.262-0.028


Interactive mode: IFIE and PIEDA for fragment #2032(B:2703:HFT )


Summations of interaction energy for fragment #2032(B:2703:HFT )
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-95.369-59.60261.38-30.882-66.2620.028
Interaction energy analysis for fragmet #2032(B:2703:HFT )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.008
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1A672ILE 10.7670.88626.655-0.583-0.5830.0000.0000.0000.000
2A673PHE 00.0640.01620.5130.0250.0250.0000.0000.0000.000
3A674LEU 00.0410.00820.2140.0530.0530.0000.0000.0000.000
4A675ASN 0-0.0470.00121.4530.1000.1000.0000.0000.0000.000
5A676VAL 00.0400.03220.7300.0150.0150.0000.0000.0000.000
6A677LEU 0-0.011-0.01017.1310.0420.0420.0000.0000.0000.000
7A678GLU -1-0.691-0.76416.8721.0681.0680.0000.0000.0000.000
8A679ALA 00.0170.02617.8160.0620.0620.0000.0000.0000.000
9A680ILE 0-0.0240.00516.016-0.058-0.0580.0000.0000.0000.000
10A681GLU -1-0.730-0.78611.0612.7142.7140.0000.0000.0000.000
11A682PRO 00.0300.03010.143-0.168-0.1680.0000.0000.0000.000
12A683GLY 00.0070.02411.7760.2980.2980.0000.0000.0000.000
13A684VAL 0-0.023-0.0079.8810.3210.3210.0000.0000.0000.000
14A685VAL 0-0.0270.0116.800-0.605-0.6050.0000.0000.0000.000
15A686CYS 0-0.0130.0037.0880.6360.6360.0000.0000.0000.000
16A687ALA 0-0.001-0.0116.213-0.588-0.5880.0000.0000.0000.000
17A688GLY 00.0350.0357.538-0.702-0.7020.0000.0000.0000.000
18A689HIS 10.7950.9149.4621.7201.7200.0000.0000.0000.000
19A690ASP -1-0.705-0.79711.389-0.425-0.4250.0000.0000.0000.000
20A691ASN 00.013-0.00712.578-0.066-0.0660.0000.0000.0000.000
21A692ASN 0-0.0340.01216.1900.1780.1780.0000.0000.0000.000
22A693GLN 00.0260.01417.050-0.096-0.0960.0000.0000.0000.000
23A694PRO 00.0130.03317.544-0.010-0.0100.0000.0000.0000.000
24A695ASP -1-0.757-0.80513.266-0.622-0.6220.0000.0000.0000.000
25A696SER 0-0.019-0.00713.1410.0160.0160.0000.0000.0000.000
26A697PHE 00.020-0.0017.386-0.274-0.2740.0000.0000.0000.000
27A698ALA 00.0420.0128.467-0.640-0.6400.0000.0000.0000.000
28A699ALA 00.0150.0088.608-0.796-0.7960.0000.0000.0000.000
29A700LEU 0-0.034-0.0077.807-0.156-0.1560.0000.0000.0000.000
30A701LEU 00.0080.0112.872-1.224-0.6770.143-0.103-0.5880.000
31A702SER 0-0.0050.0103.796-4.182-3.9460.002-0.075-0.1620.000
32A703SER 00.0480.0295.869-0.440-0.4400.0000.0000.0000.000
33A704LEU 0-0.0350.0012.433-4.405-0.7602.692-1.410-4.9270.014
34A705ASN 0-0.0150.0361.745-35.284-35.97517.057-7.656-8.710-0.070
35A706GLU -1-0.679-0.7743.195-2.456-2.4990.0870.435-0.4790.001
36A707LEU 0-0.036-0.0192.309-1.9630.0651.363-0.661-2.7300.001
37A708GLY 00.0250.0032.825-0.9290.7340.421-0.766-1.317-0.005
38A709GLU -1-0.702-0.8293.331-0.348-0.2530.0750.147-0.3170.000
39A710ARG 10.7740.8636.5943.4933.4930.0000.0000.0000.000
40A711GLN 00.008-0.0142.159-1.890-0.0013.907-1.975-3.8210.005
41A712LEU 00.0160.0226.3191.1661.1660.0000.0000.0000.000
42A713VAL 0-0.0190.0028.8230.5320.5320.0000.0000.0000.000
43A714HIS 10.8150.8859.279-0.013-0.0130.0000.0000.0000.000
44A715VAL 00.0090.0147.5820.2810.2810.0000.0000.0000.000
45A716VAL 00.0030.00110.4950.0650.0650.0000.0000.0000.000
46A717LYS 10.7970.90314.0100.1760.1760.0000.0000.0000.000
47A718TRP 00.0010.00912.2540.0750.0750.0000.0000.0000.000
48A719ALA 00.0270.00914.076-0.028-0.0280.0000.0000.0000.000
49A720LYS 10.8010.90015.6230.0720.0720.0000.0000.0000.000
50A721ALA 0-0.0080.02117.952-0.062-0.0620.0000.0000.0000.000
51A722LEU 00.0140.02615.3370.0240.0240.0000.0000.0000.000
52A723PRO 0-0.022-0.01219.430-0.091-0.0910.0000.0000.0000.000
53A724GLY 00.0540.03122.6610.0360.0360.0000.0000.0000.000
54A725PHE 0-0.0050.00817.769-0.029-0.0290.0000.0000.0000.000
55A726ARG 10.8470.91821.875-0.302-0.3020.0000.0000.0000.000
56A727ASN 00.0020.02624.497-0.012-0.0120.0000.0000.0000.000
57A728LEU 00.0090.02621.143-0.026-0.0260.0000.0000.0000.000
58A729HIS 10.9050.97525.115-0.018-0.0180.0000.0000.0000.000
59A730VAL 00.0270.01122.4330.0220.0220.0000.0000.0000.000
60A731ASP -1-0.708-0.82921.434-0.157-0.1570.0000.0000.0000.000
61A732ASP -1-0.724-0.83220.2270.0960.0960.0000.0000.0000.000
62A733GLN 0-0.0070.01219.6480.0330.0330.0000.0000.0000.000
63A734MET 0-0.0050.00717.0660.0400.0400.0000.0000.0000.000
64A735ALA 00.0500.03515.512-0.042-0.0420.0000.0000.0000.000
65A736VAL 0-0.025-0.01614.9810.0580.0580.0000.0000.0000.000
66A737ILE 00.0230.02512.3810.2610.2610.0000.0000.0000.000
67A738GLN 00.0070.01111.0040.3280.3280.0000.0000.0000.000
68A739TYR 0-0.002-0.01010.105-0.065-0.0650.0000.0000.0000.000
69A740SER 00.0060.00610.7080.2860.2860.0000.0000.0000.000
70A741TRP 00.0090.0042.8780.4291.2560.148-0.123-0.8520.000
71A742MET 00.0010.0152.719-1.0031.3800.723-0.829-2.2780.009
72A743GLY 00.0230.0014.1951.9352.021-0.001-0.005-0.0800.000
73A744LEU 0-0.040-0.0216.4790.5220.5220.0000.0000.0000.000
74A745MET 0-0.071-0.0072.464-5.644-2.4206.021-1.930-7.3140.018
75A746VAL 00.0240.0152.6541.0614.1392.384-1.706-3.7560.010
76A747PHE 0-0.001-0.0073.374-0.964-0.8980.0790.142-0.2870.002
77A748ALA 00.0160.0054.912-0.801-0.787-0.001-0.005-0.0080.000
78A749MET 0-0.0350.0102.574-6.735-3.1102.699-1.958-4.3660.018
79A750GLY 00.0570.0274.707-2.099-1.9540.000-0.017-0.1280.000
80A751TRP 00.0140.0047.420-0.942-0.9420.0000.0000.0000.000
81A752ARG 10.8030.9122.848-15.019-13.3660.592-0.750-1.4960.008
82A753SER 0-0.013-0.0247.001-0.831-0.8310.0000.0000.0000.000
83A754PHE 0-0.0490.0059.653-0.631-0.6310.0000.0000.0000.000
84A755THR 0-0.001-0.02111.931-0.358-0.3580.0000.0000.0000.000
85A756ASN 0-0.0300.01110.6470.0290.0290.0000.0000.0000.000
86A757VAL 00.0370.02311.370-0.292-0.2920.0000.0000.0000.000
87A758ASN 00.0120.02614.148-0.010-0.0100.0000.0000.0000.000
88A759SER 00.021-0.00411.897-0.033-0.0330.0000.0000.0000.000
89A760ARG 10.7920.91512.965-0.916-0.9160.0000.0000.0000.000
90A761MET 0-0.037-0.00611.489-0.238-0.2380.0000.0000.0000.000
91A762LEU 0-0.0030.0025.5630.1970.1970.0000.0000.0000.000
92A763TYR 00.033-0.0036.839-0.669-0.6690.0000.0000.0000.000
93A764PHE 00.0200.0112.682-3.5890.9924.011-2.228-6.3640.019
94A765ALA 00.0440.0303.4511.3261.7180.0510.219-0.6620.000
95A766PRO 00.0330.0256.167-0.388-0.3880.0000.0000.0000.000
96A767ASP -1-0.747-0.8369.333-0.539-0.5390.0000.0000.0000.000
97A768LEU 0-0.028-0.0135.113-0.660-0.6600.0000.0000.0000.000
98A769VAL 00.0310.0207.0051.0771.0770.0000.0000.0000.000
99A770PHE 00.001-0.0147.665-0.523-0.5230.0000.0000.0000.000
100A771ASN 00.0620.03910.2230.2930.2930.0000.0000.0000.000
101A772GLU -1-0.659-0.80412.3680.9820.9820.0000.0000.0000.000
102A773TYR 0-0.0140.00114.015-0.088-0.0880.0000.0000.0000.000
103A774ARG 10.8090.88311.348-0.140-0.1400.0000.0000.0000.000
104A775MET 0-0.0360.0099.221-0.246-0.2460.0000.0000.0000.000
105A776HIS 10.7980.90610.740-0.035-0.0350.0000.0000.0000.000
106A777LYS 10.8210.92711.9770.4960.4960.0000.0000.0000.000
107A778SER 00.025-0.0126.524-0.182-0.1820.0000.0000.0000.000
108A779ARG 10.7950.8737.1341.1641.1640.0000.0000.0000.000
109A780MET 00.0380.0423.646-1.518-0.7320.028-0.179-0.6350.000
110A781TYR 00.0070.0038.0620.7090.7090.0000.0000.0000.000
111A782SER 0-0.009-0.01910.8710.1940.1940.0000.0000.0000.000
112A783GLN 00.0410.0046.191-0.112-0.1120.0000.0000.0000.000
113A784CYS 0-0.029-0.0196.9760.6700.6700.0000.0000.0000.000
114A785VAL 00.0250.0167.9020.2060.2060.0000.0000.0000.000
115A786ARG 10.8090.8969.135-1.741-1.7410.0000.0000.0000.000
116A787MET 0-0.0010.0143.543-0.7310.7290.380-0.675-1.1650.006
117A788ARG 10.8340.9117.528-1.511-1.5110.0000.0000.0000.000
118A789HIS 10.8140.90510.052-1.842-1.8420.0000.0000.0000.000
119A790LEU 00.002-0.0027.513-0.152-0.1520.0000.0000.0000.000
120A791SER 00.013-0.0229.1390.0050.0050.0000.0000.0000.000
121A792GLN 00.0220.02810.811-0.399-0.3990.0000.0000.0000.000
122A793GLU -1-0.699-0.78713.9651.2591.2590.0000.0000.0000.000
123A794PHE 00.0150.0189.726-0.232-0.2320.0000.0000.0000.000
124A795GLY 00.0300.04215.204-0.154-0.1540.0000.0000.0000.000
125A796TRP 0-0.041-0.01816.930-0.104-0.1040.0000.0000.0000.000
126A797LEU 00.0020.00917.457-0.142-0.1420.0000.0000.0000.000
127A798GLN 0-0.0150.02020.122-0.077-0.0770.0000.0000.0000.000
128A799ILE 0-0.0120.01715.732-0.071-0.0710.0000.0000.0000.000
129A800THR 00.0340.01618.5150.0820.0820.0000.0000.0000.000
130A801PRO 00.0190.00316.5270.1420.1420.0000.0000.0000.000
131A802GLN 00.0070.01316.8540.1290.1290.0000.0000.0000.000
132A803GLU -1-0.681-0.81418.6791.2271.2270.0000.0000.0000.000
133A804PHE 00.0270.0119.3600.0180.0180.0000.0000.0000.000
134A805LEU 0-0.036-0.00213.7940.1520.1520.0000.0000.0000.000
135A806CYS 0-0.009-0.00415.296-0.049-0.0490.0000.0000.0000.000
136A807MET 0-0.040-0.00414.216-0.077-0.0770.0000.0000.0000.000
137A808LYS 10.7980.8738.611-2.770-2.7700.0000.0000.0000.000
138A809ALA 0-0.001-0.00712.338-0.025-0.0250.0000.0000.0000.000
139A810LEU 00.0040.01015.081-0.145-0.1450.0000.0000.0000.000
140A811LEU 0-0.0050.0059.521-0.100-0.1000.0000.0000.0000.000
141A812LEU 0-0.0050.01912.993-0.009-0.0090.0000.0000.0000.000
142A813PHE 00.0030.00313.945-0.209-0.2090.0000.0000.0000.000
143A814SER 00.0000.01314.037-0.085-0.0850.0000.0000.0000.000
144A815ILE 0-0.0050.00312.5490.0660.0660.0000.0000.0000.000
145A816ILE 00.0060.02515.898-0.058-0.0580.0000.0000.0000.000
146A817PRO 00.0290.02019.0080.0050.0050.0000.0000.0000.000
147A818VAL 00.0090.01120.2240.0250.0250.0000.0000.0000.000
148A819ASP -1-0.750-0.77223.0290.0050.0050.0000.0000.0000.000
149A820GLY 00.0390.05524.005-0.024-0.0240.0000.0000.0000.000
150A821LEU 0-0.0170.00020.349-0.052-0.0520.0000.0000.0000.000
151A822LYS 10.8360.90623.8650.1240.1240.0000.0000.0000.000
152A823ASN 0-0.029-0.00826.327-0.015-0.0150.0000.0000.0000.000
153A824GLN 00.0070.00123.2420.0110.0110.0000.0000.0000.000
154A825LYS 10.8890.93026.529-0.143-0.1430.0000.0000.0000.000
155A826PHE 0-0.0060.00527.2080.0260.0260.0000.0000.0000.000
156A827PHE 00.0510.02718.7850.0350.0350.0000.0000.0000.000
157A828ASP -1-0.689-0.79923.6530.4660.4660.0000.0000.0000.000
158A829GLU -1-0.709-0.76225.7450.4330.4330.0000.0000.0000.000
159A830LEU 0-0.0100.01721.7570.0320.0320.0000.0000.0000.000
160A831ARG 10.8240.87418.035-0.873-0.8730.0000.0000.0000.000
161A832MET 0-0.0420.00622.1840.0500.0500.0000.0000.0000.000
162A833ASN 00.0070.02125.159-0.006-0.0060.0000.0000.0000.000
163A834TYR 00.0240.00618.9110.0080.0080.0000.0000.0000.000
164A835ILE 00.0020.01821.4870.0820.0820.0000.0000.0000.000
165A836LYS 10.8040.90923.009-0.473-0.4730.0000.0000.0000.000
166A837GLU -1-0.690-0.77923.1120.6330.6330.0000.0000.0000.000
167A838LEU 00.0330.02219.3350.0150.0150.0000.0000.0000.000
168A839ASP -1-0.703-0.80622.7460.7120.7120.0000.0000.0000.000
169A840ARG 10.7880.89726.105-0.603-0.6030.0000.0000.0000.000
170A841ILE 00.0060.00621.960-0.034-0.0340.0000.0000.0000.000
171A842ILE 0-0.037-0.00723.002-0.005-0.0050.0000.0000.0000.000
172A843ALA 00.0360.00726.039-0.029-0.0290.0000.0000.0000.000
173A844CYS 0-0.076-0.00327.301-0.049-0.0490.0000.0000.0000.000
174A845LYS 10.8460.92125.554-0.760-0.7600.0000.0000.0000.000
175A846ARG 10.8150.90923.731-0.937-0.9370.0000.0000.0000.000
176A847LYS 10.8730.94331.010-0.460-0.4600.0000.0000.0000.000
177A848ASN 0-0.007-0.00233.646-0.027-0.0270.0000.0000.0000.000
178A849PRO 00.0270.04734.1430.0000.0000.0000.0000.0000.000
179A850THR 00.033-0.00832.4100.0220.0220.0000.0000.0000.000
180A851SER 0-0.0090.01330.8800.0350.0350.0000.0000.0000.000
181A852CYS 0-0.0090.01228.5670.0620.0620.0000.0000.0000.000
182A853SER 00.0120.00727.3200.0560.0560.0000.0000.0000.000
183A854ARG 10.8330.91326.968-0.675-0.6750.0000.0000.0000.000
184A855ARG 10.7440.86521.103-1.090-1.0900.0000.0000.0000.000
185A856PHE 00.0550.02422.8830.1020.1020.0000.0000.0000.000
186A857TYR 0-0.0220.01522.3430.0570.0570.0000.0000.0000.000
187A858GLN 0-0.017-0.01320.9830.0890.0890.0000.0000.0000.000
188A859LEU 00.0250.00618.1900.1330.1330.0000.0000.0000.000
189A860THR 00.0330.00317.3220.1240.1240.0000.0000.0000.000
190A861LYS 10.7890.90517.917-0.926-0.9260.0000.0000.0000.000
191A862LEU 00.0430.02913.4040.0780.0780.0000.0000.0000.000
192A863LEU 00.0170.02613.3160.2830.2830.0000.0000.0000.000
193A864ASP -1-0.685-0.81613.2741.3191.3190.0000.0000.0000.000
194A865SER 0-0.076-0.03612.9540.1390.1390.0000.0000.0000.000
195A866VAL 00.0370.0297.6110.1780.1780.0000.0000.0000.000
196A867GLN 00.0250.0209.0560.4190.4190.0000.0000.0000.000
197A868PRO 0-0.0080.00011.2300.0100.0100.0000.0000.0000.000
198A869ILE 0-0.036-0.0075.665-0.065-0.0650.0000.0000.0000.000
199A870ALA 00.0270.0146.7750.5410.5410.0000.0000.0000.000
200A871ARG 10.7870.9157.797-0.818-0.8180.0000.0000.0000.000
201A872GLU -1-0.726-0.8059.3101.0811.0810.0000.0000.0000.000
202A873LEU 00.0040.0102.692-2.047-0.6000.441-0.535-1.3530.004
203A874HIS 00.0300.0144.801-0.737-0.526-0.001-0.007-0.2030.000
204A875GLN 0-0.0030.0186.723-0.915-0.9150.0000.0000.0000.000
205A876PHE 00.0210.0192.777-1.320-0.5150.182-0.139-0.8470.000
206A877THR 0-0.041-0.0442.233-1.386-2.1713.647-0.624-2.238-0.002
207A878PHE 00.0200.0174.143-1.304-1.1720.002-0.031-0.1030.000
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